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CHEBI:200291 - Pestalotiopen A

ChEBI IDCHEBI:200291
ChEBI NamePestalotiopen A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H33ClO10
Net Charge0
Average Mass553.004
Monoisotopic Mass552.17622
SMILESCOc1c(CO[C@]2(C)C[C@@H]3O[C@@]34C(C)(C)[C@@H](Cl)CC[C@]4(C)[C@H]2C(=O)O)c(O)c(C=O)c2c1C(=O)O[C@@H]2OC
InChIInChI=1S/C27H33ClO10/c1-24(2)14(28)7-8-25(3)20(21(31)32)26(4,9-15-27(24,25)38-15)36-11-13-18(30)12(10-29)16-17(19(13)34-5)22(33)37-23(16)35-6/h10,14-15,20,23,30H,7-9,11H2,1-6H3,(H,31,32)/t14-,15-,20+,23-,25+,26+,27+/m0/s1
InChIKeyQCCLTKDRMPDYRK-RLXGJTQQSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies (ncbitaxon:36460) - PubMed (24123472)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiopen A (CHEBI:200291) is a benzofurans (CHEBI:35259)
IUPAC Name 
(1aS,3R,4R,4aR,7S,8aS)-7-chloro-3-[[(1S)-7-ormyl-6-hydroxy-1,4-dimethoxy-3-oxo-1H-2-benzouran-5-yl]methoxy]-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
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30771168ChemSpider